3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide

C27H21FN6O — CID 154604348

IUPAC3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2N)c(F)n1
InChIInChI=1S/C27H21FN6O/c1-16-9-10-20(25(28)32-16)15-31-27(35)24-26(29)34-22(17-6-3-2-4-7-17)23(33-24)19-11-12-21-18(14-19)8-5-13-30-21/h2-14H,15H2,1H3,(H2,29,34)(H,31,35)
InChIKeyNVOSKEKFENLAOJ-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.71
Rot. Bonds5

About 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154604348) has the molecular formula C27H21FN6O and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154604348
Molecular FormulaC27H21FN6O
Molecular Weight464.50 g/mol
Exact Mass464.18
IUPAC Name3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2N)c(F)n1
InChIInChI=1S/C27H21FN6O/c1-16-9-10-20(25(28)32-16)15-31-27(35)24-26(29)34-22(17-6-3-2-4-7-17)23(33-24)19-11-12-21-18(14-19)8-5-13-30-21/h2-14H,15H2,1H3,(H2,29,34)(H,31,35)
InChIKeyNVOSKEKFENLAOJ-UHFFFAOYSA-N
XLogP4.71
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154604348) is 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide is Cc1ccc(CNC(=O)c2nc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2N)c(F)n1.
What is the InChIKey of 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is NVOSKEKFENLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O/c1-16-9-10-20(25(28)32-16)15-31-27(35)24-26(29)34-22(17-6-3-2-4-7-17)23(33-24)19-11-12-21-18(14-19)8-5-13-30-21/h2-14H,15H2,1H3,(H2,29,34)(H,31,35).
What are the key properties of 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154604348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).